CID 135511201

4-benzyl-5-[(4-methylpiperazin-1-yl)methyl]-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C21H30N4OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CN2CCN(CC2)C)CC3=CC=CC=C3
InChI
InChI=1S/C21H30N4OS/c1-4-16(2)27-21-22-19(14-17-8-6-5-7-9-17)18(20(26)23-21)15-25-12-10-24(3)11-13-25/h5-9,16H,4,10-15H2,1-3H3,(H,22,23,26)
InChIKey
IXTSWKUVKBPOIE-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.21402 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.22130 194.6
[M+Na]+ 409.20324 200.0
[M-H]- 385.20674 196.6
[M+NH4]+ 404.24784 200.5
[M+K]+ 425.17718 192.0
[M+H-H2O]+ 369.21128 183.5
[M+HCOO]- 431.21222 201.3
[M+CH3COO]- 445.22787 201.0
[M+Na-2H]- 407.18869 191.6
[M]+ 386.21347 193.2
[M]- 386.21457 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.